3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
2.6975 -2.2871 1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -1.5767 -1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -1.8875 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 2.8754 -1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 -1.3057 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 3.4325 0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -1.1964 -0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1552 0.2565 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 1.1662 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -1.5758 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -1.4892 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 -1.8027 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -0.5087 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 2.5628 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 0.7026 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -0.7518 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 1.6909 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8353 0.2366 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 1.4579 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -1.7922 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 0.2652 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.6679 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 1.2286 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.7876 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -1.2243 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -1.5418 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -2.5700 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 0.8945 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -1.6988 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 2.6422 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 0.0554 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -2.6865 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 2.2276 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 3.1448 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 4.4003 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
4.2 InChl
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
4.3 InChlKey
JFLIEFSWGNOPJJ-JTQLQIEISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
